1-[3-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-3-methyl-3-[3-(oxolan-2-yl)propyl]urea

• ChemBase编号: 709795
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(nn(nn1)CC)c1cc(NC(=O)N(CCCC2OCCC2)C)ccc1
• Canonical SMILES: CCn1nnc(n1)c1cccc(c1)NC(=O)N(CCCC1CCCO1)C
• InChI: InChI=1S/C18H26N6O2/c1-3-24-21-17(20-22-24)14-7-4-8-15(13-14)19-18(25)23(2)11-5-9-16-10-6-12-26-16/h4,7-8,13,16H,3,5-6,9-12H2,1-2H3,(H,19,25)
• InChIKey: WVYITMSWQWXXLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-3-methyl-3-[3-(oxolan-2-yl)propyl]urea
• IUPAC传统名: 1-[3-(2-ethyl-1,2,3,4-tetrazol-5-yl)phenyl]-3-methyl-3-[3-(oxolan-2-yl)propyl]urea
• 别名: N'-[3-(2-ethyl-2H-tetrazol-5-yl)phenyl]-N-methyl-N-[3-(tetrahydrofuran-2-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.110015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9340987
• LogD (pH = 7.4): 2.934098
• Log P: 2.9340987
• 摩尔折射率: 124.4826 cm^3
• 极化性: 38.144836 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.36
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7